((Allyloxy)methyl)benzene

Introduction

CAS No. :	14593-43-2	MDL No. :	MFCD00078288
Formula :	C10H12O	Boiling Point :	No data available
Linear Structure Formula :	CH2CHCH2OCH2C6H5	InChI Key :	HUGHWHMUUQNACD-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	84542
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.44
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.48

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.457 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.588 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0628 mg/ml ; 0.000424 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H315-H319	Packing Group:
GHS Pictogram:

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